
Sheng Ying Yue
http://nanohub.org/members/120281

Tutorial 3a: Materials Simulation by FirstPrinciples Density Functional Theory I
14 Sep 2010   Contributor(s):: Umesh V. Waghmare
This lecture provides an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nanostructures and extended periodic materials.Outline:Phonons, soft...

How does one calculate the individual phonon dispersion curves from molecular dynamics simulation?
Closed  Responses: 2
How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation?
I have successfully calculated the complete phonon density of states using a...
http://nanohub.org/answers/question/233